1-[1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-5-phenyl-7-sulfanylidene-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]ethanone

C22H17N7OS — CID 15853856

IUPAC1-[1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-5-phenyl-7-sulfanylidene-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]ethanone
SMILESCC(=O)c1nn(-c2cc(-c3ccc(C)cc3)[nH]n2)c2nc(=S)nc(-c3ccccc3)n12
InChIInChI=1S/C22H17N7OS/c1-13-8-10-15(11-9-13)17-12-18(26-25-17)29-22-24-21(31)23-20(16-6-4-3-5-7-16)28(22)19(27-29)14(2)30/h3-12H,1-2H3,(H,25,26)
InChIKeyMEYSCIXDFUOYQQ-UHFFFAOYSA-N
MW427.49 g/mol
LogP4.21
Rot. Bonds4

About 1-[1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-5-phenyl-7-sulfanylidene-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]ethanone

1-[1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-5-phenyl-7-sulfanylidene-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]ethanone (PubChem CID 15853856) has the molecular formula C22H17N7OS and a molecular weight of 427.49 g/mol. Its IUPAC name is 1-[1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-5-phenyl-7-sulfanylidene-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-5-phenyl-7-sulfanylidene-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]ethanone
PubChem CID15853856
Molecular FormulaC22H17N7OS
Molecular Weight427.49 g/mol
Exact Mass427.12
IUPAC Name1-[1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-5-phenyl-7-sulfanylidene-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]ethanone
SMILESCC(=O)c1nn(-c2cc(-c3ccc(C)cc3)[nH]n2)c2nc(=S)nc(-c3ccccc3)n12
InChIInChI=1S/C22H17N7OS/c1-13-8-10-15(11-9-13)17-12-18(26-25-17)29-22-24-21(31)23-20(16-6-4-3-5-7-16)28(22)19(27-29)14(2)30/h3-12H,1-2H3,(H,25,26)
InChIKeyMEYSCIXDFUOYQQ-UHFFFAOYSA-N
XLogP4.21
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-5-phenyl-7-sulfanylidene-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]ethanone?
The IUPAC name of 1-[1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-5-phenyl-7-sulfanylidene-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]ethanone (CID 15853856) is 1-[1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-5-phenyl-7-sulfanylidene-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]ethanone.
What is the SMILES notation for 1-[1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-5-phenyl-7-sulfanylidene-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]ethanone?
The canonical SMILES for 1-[1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-5-phenyl-7-sulfanylidene-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]ethanone is CC(=O)c1nn(-c2cc(-c3ccc(C)cc3)[nH]n2)c2nc(=S)nc(-c3ccccc3)n12.
What is the InChIKey of 1-[1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-5-phenyl-7-sulfanylidene-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]ethanone?
The InChIKey is MEYSCIXDFUOYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7OS/c1-13-8-10-15(11-9-13)17-12-18(26-25-17)29-22-24-21(31)23-20(16-6-4-3-5-7-16)28(22)19(27-29)14(2)30/h3-12H,1-2H3,(H,25,26).
What are the key properties of 1-[1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-5-phenyl-7-sulfanylidene-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]ethanone?
1-[1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-5-phenyl-7-sulfanylidene-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]ethanone has a molecular weight of 427.49 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-5-phenyl-7-sulfanylidene-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]ethanone is sourced from PubChem (CID 15853856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).